[(3R,4S)-2,4-dimethyl-5-methylideneheptan-3-yl]oxymethylbenzene

C17H26O — CID 134991831

IUPAC[(3R,4S)-2,4-dimethyl-5-methylideneheptan-3-yl]oxymethylbenzene
SMILESC=C(CC)[C@H](C)[C@H](OCc1ccccc1)C(C)C
InChIInChI=1S/C17H26O/c1-6-14(4)15(5)17(13(2)3)18-12-16-10-8-7-9-11-16/h7-11,13,15,17H,4,6,12H2,1-3,5H3/t15-,17+/m0/s1
InChIKeySCAHVWAZJCDYKQ-DOTOQJQBSA-N
MW246.39 g/mol
LogP4.83
Rot. Bonds7

About [(3R,4S)-2,4-dimethyl-5-methylideneheptan-3-yl]oxymethylbenzene

[(3R,4S)-2,4-dimethyl-5-methylideneheptan-3-yl]oxymethylbenzene (PubChem CID 134991831) has the molecular formula C17H26O and a molecular weight of 246.39 g/mol. Its IUPAC name is [(3R,4S)-2,4-dimethyl-5-methylideneheptan-3-yl]oxymethylbenzene.

Molecular Properties

Compound Name[(3R,4S)-2,4-dimethyl-5-methylideneheptan-3-yl]oxymethylbenzene
PubChem CID134991831
Molecular FormulaC17H26O
Molecular Weight246.39 g/mol
Exact Mass246.20
IUPAC Name[(3R,4S)-2,4-dimethyl-5-methylideneheptan-3-yl]oxymethylbenzene
SMILESC=C(CC)[C@H](C)[C@H](OCc1ccccc1)C(C)C
InChIInChI=1S/C17H26O/c1-6-14(4)15(5)17(13(2)3)18-12-16-10-8-7-9-11-16/h7-11,13,15,17H,4,6,12H2,1-3,5H3/t15-,17+/m0/s1
InChIKeySCAHVWAZJCDYKQ-DOTOQJQBSA-N
XLogP4.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.39
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2-bromo-4-methylpentan-3-yl)oxymethylbenzene
CID 141136218
(2R,3S,4S,5R)-2,3,4-tris(phenylmethoxy)hexane-1,5-diol
CID 11048386
[(2R)-3-methylbutan-2-yl]oxymethylbenzene
CID 59976472
(4S,5R)-4-hydroxy-6-methyl-5-phenylmethoxyheptan-2-one
CID 102255359
[(2S)-2-methyl-3-methylidenepentyl]benzene
CID 173484600
3-methyl-2-phenylmethoxypentan-1-ol
CID 123785184
4-methylpent-1-en-3-yloxymethylbenzene
CID 14644024
(2S,3R,4R,5S)-5-hydroxy-2,3,4-tris(phenylmethoxy)hexanal
CID 18610492
(2R,3S,4S,5R)-5-hydroxy-2,3,4-tris(phenylmethoxy)hexanoyl fluoride
CID 90726684
butan-2-yloxymethylbenzene;ethane
CID 161043537
(2S)-2-phenylmethoxypropane-1,1-diol
CID 141364024
(2R,3R,4R)-1,3-bis(phenylmethoxy)pentane-2,4-diol
CID 11067059

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-2,4-dimethyl-5-methylideneheptan-3-yl]oxymethylbenzene?
The IUPAC name of [(3R,4S)-2,4-dimethyl-5-methylideneheptan-3-yl]oxymethylbenzene (CID 134991831) is [(3R,4S)-2,4-dimethyl-5-methylideneheptan-3-yl]oxymethylbenzene.
What is the SMILES notation for [(3R,4S)-2,4-dimethyl-5-methylideneheptan-3-yl]oxymethylbenzene?
The canonical SMILES for [(3R,4S)-2,4-dimethyl-5-methylideneheptan-3-yl]oxymethylbenzene is C=C(CC)[C@H](C)[C@H](OCc1ccccc1)C(C)C.
What is the InChIKey of [(3R,4S)-2,4-dimethyl-5-methylideneheptan-3-yl]oxymethylbenzene?
The InChIKey is SCAHVWAZJCDYKQ-DOTOQJQBSA-N. The full InChI is InChI=1S/C17H26O/c1-6-14(4)15(5)17(13(2)3)18-12-16-10-8-7-9-11-16/h7-11,13,15,17H,4,6,12H2,1-3,5H3/t15-,17+/m0/s1.
What are the key properties of [(3R,4S)-2,4-dimethyl-5-methylideneheptan-3-yl]oxymethylbenzene?
[(3R,4S)-2,4-dimethyl-5-methylideneheptan-3-yl]oxymethylbenzene has a molecular weight of 246.39 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-2,4-dimethyl-5-methylideneheptan-3-yl]oxymethylbenzene is sourced from PubChem (CID 134991831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).